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DOE OSTI2018

Supporting HEP Data as the Exascale Era Approaches

We describe our work on the use of HPC data formats and storage technologies to efficiently describe, store and access High Energy Physics (HEP) data. In the HEP community, important data sets are large, currently at the scale of tens of PiB, and are expected to grow dramatically in the next decade. These data require different data representations—ranging from complex C++ objects to tabular data—that are used at the many varied stages of data analysis. Traditionally, these data have been stored in large collections of files at each stage. This approach does not scale well on HPC resources. To obtain good scalability, without requiring that analysts have parallel programming expertise, our work stresses the use of HPCoptimized tools and implicit data-parallelism. We describe data organization and the performance and scaling of data processing using examples from three HEP experiments (LArIAT, NOvA and DUNE), and for three different stages of analysis. We compare the performance of our HPC-oriented solutions to the traditional HEP approaches.

Buchanan, Norman↗

DOE OSTI2023

MEASUR Up: Identifying opportunities in a facility

The commercial and industrial sectors account for nearly half of the total U.S. energy consumption. To help these sectors reduce their energy intensity, the U.S. Department of Energy (DOE) designed the Better Buildings, Better Plants Initiative. Through this initiative, more than 900 industrial, commercial, public and residential organizations commit to long-term sustainability goals and share their proven energy efficiency strategies, which inspire others to tap into the continued potential for energy efficiency. Collectively, these organizations have saved 2.5 quadrillion BTUs of energy, equivalent to US$15.3 billion, and 155 million metric tons of carbon dioxide. Within the initiative, the Better Plants side of the program focuses specifically on the industrial sector. More than 270 industrial partners have taken advantage of the unique selection of resources offered including workforce development programs, information sharing, peer-to-peer networking, diagnostic tool loans and software tools. One of the most powerful tools off ered is a revitalization of the legacy DOE software tools used by industry for decades. These have been transformed into a new, free, opensource software tool suite: MEASUR (Manufacturing Energy Assessment Software for Utility Reduction)

Armstrong, Kristina↗

DOE OSTI2012

Comparison of Activity Determination of Radium 226 in FUSRAP Soil using Various Energy Lines - 12299

Gamma spectroscopy is used at the Formerly Utilized Sites Remedial Action Program (FUSRAP) Maywood Superfund Site as the primary radioanalytical tool for quantization of activities of the radionuclides of concern in site soil. When selecting energy lines in gamma spectroscopy, a number of factors are considered including assumptions concerning secondary equilibrium, interferences, and the strength of the lines. The case of the Maywood radionuclide of concern radium-226 (Ra-226) is considered in this paper. At the FUSRAP Maywood Superfund Site, one of the daughters produced from radioactive decay of Ra-226, lead-214 (Pb- 214), is used to quantitate Ra-226. Another Ra-226 daughter, bismuth-214 (Bi-214), also may be used to quantitate Ra-226. In this paper, a comparison of Ra-226 to Pb-214 activities and Ra-226 to Bi-214 activities, obtained using gamma spectrometry for a large number of soil samples, was performed. The Pb-214, Bi-214, and Ra-226 activities were quantitated using the 352 kilo electron volt (keV), 609 keV, and 186 keV lines, respectively. The comparisons were made after correcting the Ra-226 activities by a factor of 0.571 and both ignoring and accounting for the contribution of a U-235 interfering line to the Ra-226 line. For the Pb-214 and Bi-214 activities, a mean in-growth factor was employed. The gamma spectrometer was calibrated for efficiency and energy using a mixed gamma standard and an energy range of 59 keV to 1830 keV. The authors expect other sites with Ra-226 contamination in soil may benefit from the discussions and points in this paper. Proper use of correction factors and comparison of the data from three different gamma-emitting radionuclides revealed agreement with expectations and provided confidence that using such correction factors generates quality data. The results indicate that if contamination is low level and due to NORM, the Ra-226 can be measured directly if corrected to subtract the contribution from U-235. If there is any indication that technologically enhanced uranium may be present, the preferred measurement approach for quantitation of Ra-226 activity is detection of one of the Ra-226 daughters, Pb-214 or Bi-214, using a correction factor obtained from an in-growth curve. The results also show that the adjusted Ra-226 results compare very well with both the Pb-214 and Bi-214 results obtained using an in-growth curve correction factor. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Panel Session 117: Panel: Operational Excellence Through a Strong Safety Culture (R9.1)

This panel focused on the what the Department of Energy (DOE) and its contractors are doing to promote safety and excellence. The Integrated Safety Management System (ISMS) is crucial, but additional support provided by the Energy Facility Contractors Group (EFCOG), DOE, and environmental, safety, and health (ES and H) professionals in the field are equally imperative. The panelists discussed the importance of sharing lessons learned as well as are developing performance metrics to track operational and safety successes. This panel focused on current trends in building a strong operational safety culture and will include results from recent national workshops. Safety culture is the foundation of strong operational performance. Panel discussion included best practices from industry, DOE, and US NRC and also review tools being used to measure and evaluate safety culture programs. Panelists with presentations: Strong Safety Culture Promotes Operational Excellence (Kliss McNeel, Patricia Hughes); Safety Culture (Patricia Allen); DOE Safety Culture Improvement (Julie Goeckner); Supporting Safety Culture on the Front Line (Jan Preston); Interdependence of Safety Culture and Organizational Performance (Rizwan Shah)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

FY24 Laboratory Directed Research and Development Annual Report

The Laboratory Directed Research and Development (LDRD) program yields foundational scientific research and development (R&D) essential to growing SRNL’s core competencies, in alignment with SRNL’s Strategic Plan to provide long-term benefits to the Department of Energy (DOE), the National Nuclear Security Administration (NNSA), and other customers and stakeholders. Five strategic goals are outlined in SRNL’s strategic plan: 1) Provide applied science and engineering for EM’s active clean-up sites and LM’s post closure management sites 2) Provide science-based solutions for gaps identified in nonproliferation strategic vision and support the government in activities impacting national security 3) Lead Science, Technology & Engineering as the central technical authority for processing tritium loaded reservoirs and support production of plutonium pits 4) Align science and energy security programs by focusing modern modeling, simulation, and data analytics tools on materials engineering and performance applications 5) Build a workforce for the future

Clark, Sue [Savannah River National Laboratory (SR↗

DOE OSTI2023

Benchmarking Smart Thermostats

Our goal is to compute a set of key performance indicators for commercially available smart thermostats using building energy simulation. If successful, the resulting tool will enable EPA ENERGY STAR and other rating/incentive programs to objectively evaluate new thermostat products.

ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION↗

DOE OSTI2015

BiGG Models: A platform for integrating, standardizing and sharing genome-scale models

In this study, genome-scale metabolic models are mathematically structured knowledge bases that can be used to predict metabolic pathway usage and growth phenotypes. Furthermore, they can generate and test hypotheses when integrated with experimental data. To maximize the value of these models, centralized repositories of high-quality models must be established, models must adhere to established standards and model components must be linked to relevant databases. Tools for model visualization further enhance their utility. To meet these needs, we present BiGG Models (http://bigg.ucsd.edu), a completely redesigned Biochemical, Genetic and Genomic knowledge base. BiGG Models contains more than 75 high-quality, manually-curated genome-scale metabolic models. On the website, users can browse, search and visualize models. BiGG Models connects genome-scale models to genome annotations and external databases. Reaction and metabolite identifiers have been standardized across models to conform to community standards and enable rapid comparison across models. Furthermore, BiGG Models provides a comprehensive application programming interface for accessing BiGG Models with modeling and analysis tools. As a resource for highly curated, standardized and accessible models of metabolism, BiGG Models will facilitate diverse systems biology studies and support knowledge-based analysis of diverse experimental data.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

UNM High Energy Physics: Task B

The High Altitude Water Cherenkov (HAWC) observatory provides a unique window into the "TeV" gamma-ray universe. HAWC provides an important 1 TeV to 1000 TeV high-mass window for indirect searches for dark matter (DM) annihilation or decay. Additional fundamental physics studies benefit from HAWC's sensitivity to variable and/or transient sources. Such transient sources include: gamma ray bursts (GRBs), temporal studies of super massive black holes (specifically Markarian (Mrk) 421 and 501), and most recently searches for gamma-ray counterparts to PeV neutrino sources (observed by IceCube) and gravitational wave sources (observed by LIGO/Virgo). The UNM (Task B) research program includes leadership of the HAWC detector and of HAWC science. During this final reporting period the UNM group includes Professor John Matthews and graduate student Zhixiang Ren with the research goal focused on the development of analysis tools to enhance the sensitivity of HAWC to <1 TeV, gamma rays. This program began in 2016 with an initial focus to work to resolve known problems with the low energy analysis bins in the HAWC data. In 2017 this evolved to the development of new analysis tools to optimize current HAWC <1 TeV sensitivity as well as how HAWC (or a future HAWC-like detector) could be modified to be significantly more sensitive to <1 TeV gamma rays. In these studies Ren lead the development and evaluation of new HAWC <1 TeV analysis tools and Matthews lead the study of possible experimental modifications to HAWC to improve the <1 TeV sensitivity.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Conservation management and ecosystem services in midwestern United States agricultural systems

The recognition that agricultural systems provide services beyond food production has motivated federal legislation and associated programs that promote sustainable management and conservation of productive working lands. This study evaluates the ability of the USDA Natural Resources Conservation Service's (NRCS) Conservation Measurement Tool (CMT), which has been used to determine eligibility for enrollment in the Conservation Stewardship Program, to reflect changes in ecosystem services resulting from the use of conservation management practices on croplands. This work evaluates four macroconcerns or outcomes (soil erosion, soil quality, water quality, and air quality) that are quantified within the tool by comparing CMT scores tabulated according to practices reported by farmers involved in grain producing operations in the US Midwest with soil health measures (dynamic soil properties [DSPs]) determined on 72 Illinois farm fields. Three management practice categories-Conventional, Conservation, and Organic-were evaluated. The CMT identified significant differences among management categories, and scores ranked consistently higher for Organic than Conventional or Conservation systems. Direct analysis of DSPs suggested that there were relatively small differences among soil health indicators measured on farms under varied management; this implies that the CMT might be overemphasizing the influence of selected management practices. The evaluation of multivariate relationships between the practices scored in the CMT and DSPs revealed that soil properties like soil pH and particulate organic matter-carbon (POM-C) can be used to improve the accuracy of the tool. They also show how relationships between questions (practices) and outcomes suggested by DSPs vary among farming categories and suggest this type of practice-based tool should be adapted by embedding factors to scale farming systems or, preferably, by adding questions that better describe important factors (e.g., plant productivity and fertilizer timing, rate, and form of application) and their interactions with other factors known to influence specific outcomes. This work shows how field data describing practices, properties, and outcomes can be used to statistically evaluate and refine conservation scoring tools.

conservation measurement tool↗

DOE OSTI2025

FloatGuard: Efficient Whole-Program Detection of Floating-Point Exceptions in AMD GPUs

FloatGuard is a tool that captures floating-point exceptions in AMD HIP kernels. FloatGuard leverages AMD GPU hardware registers to detect floating-point exceptions, overcoming the limitations of AMD's built-in trapping mechanisms through a novel algorithm that combines assembly- and source-level instrumentation with debugger-guided execution.

MIAO, WENJUN [Lawrence Livermore National Laborato↗

DOE OSTI2020

Building Tune-Up Accelerator Program (Final Technical Report)

In 2016, the City of Seattle passed a mandatory Building Tune-Up requirement for all commercial buildings 50,000 square feet (SF) and larger as part of its Climate Action strategy. The requirement is phased in by size with large buildings (greater than 200,000 SF) required first. This allowed Seattle’s Office of Sustainability & Environment (OSE) to offer the Building Tune-Up Accelerator (TUA) Program to the “mid-size” building market (less than 100,000 SF) to meet the requirements early. With funding from the US DOE, a package of technical and financial support was developed for building owners and energy service providers to encourage this hard-to-reach market to participate in the tune-up—and even go beyond requirements for greater energy savings. Seattle City Light, the municipal electric utility, offered participants a simple per square foot financial incentive. Partners at the University of Washington Integrated Design Lab, Smart Buildings Center and Pacific Northwest National Lab (PNNL) offered service provider trainings, analytical tools and technical support. This final technical report summarizes the program, projected energy and emissions savings and lessons learned from program development to implementation to final evaluation for the 102 buildings that participated.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2013

The North American Carbon Program Multi-scale synthesis and Terrestrial Model Intercomparison Project Part 1: Overview and experimental design

Terrestrial biosphere models (TBMs) have become an integral tool for extrapolating local observations and understanding of land-atmosphere carbon exchange to larger regions. The North American Carbon Program (NACP) Multi-scale synthesis and Terrestrial Model Intercomparison Project (MsTMIP) is a formal model intercomparison and evaluation effort focused on improving the diagnosis and attribution of carbon exchange at regional and global scales. MsTMIP builds upon current and past synthesis activities, and has a unique framework designed to isolate, interpret, and inform understanding of how model structural differences impact estimates of carbon uptake and release. Here we provide an overview of the MsTMIP effort and describe how the MsTMIP experimental design enables the assessment and quantification of TBM structural uncertainty. Model structure refers to the types of processes considered (e.g. nutrient cycling, disturbance, lateral transport of carbon), and how these processes are represented (e.g. photosynthetic formulation, temperature sensitivity, respiration) in the models. By prescribing a common experimental protocol with standard spin-up procedures and driver data sets, we isolate any biases and variability in TBM estimates of regional and global carbon budgets resulting from differences in the models themselves (i.e. model structure) and model-specific parameter values. An initial intercomparison of model structural differences is represented using hierarchical cluster diagrams (a.k.a. dendrograms), which highlight similarities and differences in how models account for carbon cycle, vegetation, energy, and nitrogen cycle dynamics. We show that, despite the standardized protocol used to derive initial conditions, models show a high degree of variation for GPP, total living biomass, and total soil carbon, underscoring the influence of differences in model structure and parameterization on model estimates.

Huntzinger, D. N.↗

DOE OSTI2019

The BNL-LANL cathode collaboration: Applying the tools of modern material science to cathode design [Slides]

Changes to the LANL / BNL photocathode programs are a strategic response to evolving needs and opportunities within NNSA. The Materials by Design strategy engages the broader material science communities at both LANL and BNL. Progress has been non-linear with time and investment. Techniques honed for one application can be rapidly applied to many others. For example, Cs 2 Te following successes of smooth K 2 CsSb. We enter a cycle of using accelerator-based tools to improve accelerators. Providers of advanced tools of material science (accelerator based x-ray light sources) are now availing themselves of the same capabilities to improve the next-generation machines. We are looking to define future collaborations.

36 MATERIALS SCIENCE↗

DOE OSTI2013

PETSc Users Manual (Rev. 3.3)

This manual describes the use of PETSc for the numerical solution of partial differential equations and related problems on high-performance computers. The Portable, Extensible Toolkit for Scientific Computation (PETSc) is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all message-passing communication. PETSc includes an expanding suite of parallel linear, nonlinear equation solvers and time integrators that may be used in application codes written in Fortran, C, C++, Python, and MATLAB (sequential). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++ or Fortran and experience using a debugger such as gdb or dbx, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself; For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. PETSc also has a MATLAB interface, so portions of your code can be written in MATLAB to “try out” the PETSc solvers. The resulting code will not be scalable however because currently MATLAB is inherently not scalable; and PETSc should not be used to attempt to provide a “parallel linear solver” in an otherwise sequential code. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect any kind of reasonable performance. Do not expect to generate your matrix sequentially and then “use PETSc” to solve the linear system in parallel. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc is supported; see the web site http://www.mcs.anl.gov/petsc for information on contacting support. A http://www.mcs.anl.gov/petsc/publications may be found a list of publications and web sites that feature work involving PETSc. We welcome any reports of corrections for this document.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

PETSc Users Manual (Rev. 3.4)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

PETSc Users Manual (Rev. 3.5)

This manual describes the use of PETSc for the numerical solution of partial differential equations and related problems on high-performance computers. The Portable, Extensible Toolkit for Scientific Computation (PETSc) is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all message-passing communication. PETSc includes an expanding suite of parallel linear, nonlinear equation solvers and time integrators that may be used in application codes written in Fortran, C, C++, Python, and MATLAB (sequential). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++ or Fortran and experience using a debugger such as gdb or dbx, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself. ;For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. PETSc also has a MATLAB interface, so portions of your code can be written in MATLAB to “try out” the PETSc solvers. The resulting code will not be scalable however because currently MATLAB is inherently not scalable; and PETSc should not be used to attempt to provide a “parallel linear solver” in an otherwise sequential code. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect any kind of reasonable performance. Do not expect to generate your matrix sequentially and then “use PETSc” to solve the linear system in parallel. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc is supported; see the web site http://www.mcs.anl.gov/petsc for information on contacting support. A http://www.mcs.anl.gov/petsc/publications may be found a list of publications and web sites that feature work involving PETSc. We welcome any reports of corrections for this document.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

FORCE Output Data Visualization

The Framework for Optimization of ResourCes and Economics (FORCE) is a collection of software tools, models, and datasets acquired and developed under the Integrated Energy Systems (IES) program to enable analysis of technical and economic viability of myriad IES configurations. Idaho National Laboratory is hosting a training session for FORCE users and developers, which is "Integrated Energy Systems Tools FORCE Overview and Training 2023." We will present data output visualization results with FORCE scenarios as examples and show how does the new design improve existing automated visualization for analysis results.

25 ENERGY STORAGE↗

DOE OSTI2014

CaveMan Enterprise version 1.0 Software Validation and Verification.

The U.S. Department of Energy Strategic Petroleum Reserve stores crude oil in caverns solution-mined in salt domes along the Gulf Coast of Louisiana and Texas. The CaveMan software program has been used since the late 1990s as one tool to analyze pressure mea- surements monitored at each cavern. The purpose of this monitoring is to catch potential cavern integrity issues as soon as possible. The CaveMan software was written in Microsoft Visual Basic, and embedded in a Microsoft Excel workbook; this method of running the CaveMan software is no longer sustainable. As such, a new version called CaveMan Enter- prise has been developed. CaveMan Enterprise version 1.0 does not have any changes to the CaveMan numerical models. CaveMan Enterprise represents, instead, a change from desktop-managed work- books to an enterprise framework, moving data management into coordinated databases and porting the numerical modeling codes into the Python programming language. This document provides a report of the code validation and verification testing.

Hart, David↗